USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 314 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 24 GLN : amide:sc= -0.0697 X(o=-0.4,f=-0.4) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= -0.332 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 39:sc= 0.824 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= -1.18! (180deg=-2.24!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.0061) USER MOD Single : A 20 LYS NZ :NH3+ 158:sc= 0.358 (180deg=-0.571!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -93:sc= 1.74 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.23 K(o=-1.2,f=-0.012) USER MOD Single : A 36 THR OG1 : rot -20:sc= 0.482 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.879 18.742 18.686 1.00 0.00 N ATOM 2 CA GLY A 1 1.938 19.711 18.157 1.00 0.00 C ATOM 3 C GLY A 1 1.292 19.247 16.866 1.00 0.00 C ATOM 4 O GLY A 1 0.067 19.178 16.767 1.00 0.00 O ATOM 0 H1 GLY A 1 3.293 19.106 19.568 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.385 17.848 18.879 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.635 18.577 17.991 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.163 19.903 18.899 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.453 20.656 17.983 1.00 0.00 H new ATOM 8 N SER A 2 2.117 18.929 15.874 1.00 0.00 N ATOM 9 CA SER A 2 1.618 18.474 14.581 1.00 0.00 C ATOM 10 C SER A 2 1.426 16.961 14.575 1.00 0.00 C ATOM 11 O SER A 2 2.254 16.217 15.099 1.00 0.00 O ATOM 12 CB SER A 2 2.583 18.882 13.466 1.00 0.00 C ATOM 13 OG SER A 2 2.508 20.274 13.211 1.00 0.00 O ATOM 0 H SER A 2 3.134 18.978 15.940 1.00 0.00 H new ATOM 0 HA SER A 2 0.651 18.946 14.406 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.602 18.615 13.747 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.348 18.329 12.557 1.00 0.00 H new ATOM 0 HG SER A 2 3.135 20.510 12.496 1.00 0.00 H new ATOM 19 N SER A 3 0.327 16.513 13.977 1.00 0.00 N ATOM 20 CA SER A 3 0.022 15.088 13.905 1.00 0.00 C ATOM 21 C SER A 3 1.030 14.362 13.019 1.00 0.00 C ATOM 22 O SER A 3 0.933 14.394 11.793 1.00 0.00 O ATOM 23 CB SER A 3 -1.394 14.875 13.367 1.00 0.00 C ATOM 24 OG SER A 3 -2.350 15.546 14.168 1.00 0.00 O ATOM 0 H SER A 3 -0.367 17.116 13.535 1.00 0.00 H new ATOM 0 HA SER A 3 0.086 14.676 14.912 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.455 15.238 12.341 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.620 13.809 13.342 1.00 0.00 H new ATOM 0 HG SER A 3 -3.247 15.396 13.802 1.00 0.00 H new ATOM 30 N GLY A 4 1.999 13.706 13.651 1.00 0.00 N ATOM 31 CA GLY A 4 3.011 12.980 12.906 1.00 0.00 C ATOM 32 C GLY A 4 3.960 13.903 12.167 1.00 0.00 C ATOM 33 O GLY A 4 3.770 15.119 12.154 1.00 0.00 O ATOM 0 H GLY A 4 2.101 13.665 14.665 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.580 12.351 13.590 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.525 12.316 12.191 1.00 0.00 H new ATOM 37 N SER A 5 4.986 13.324 11.551 1.00 0.00 N ATOM 38 CA SER A 5 5.971 14.103 10.811 1.00 0.00 C ATOM 39 C SER A 5 5.767 13.950 9.306 1.00 0.00 C ATOM 40 O SER A 5 6.160 12.945 8.715 1.00 0.00 O ATOM 41 CB SER A 5 7.388 13.668 11.191 1.00 0.00 C ATOM 42 OG SER A 5 7.593 12.295 10.904 1.00 0.00 O ATOM 0 H SER A 5 5.156 12.318 11.550 1.00 0.00 H new ATOM 0 HA SER A 5 5.838 15.152 11.074 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.115 14.270 10.646 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.556 13.850 12.253 1.00 0.00 H new ATOM 0 HG SER A 5 7.149 12.067 10.061 1.00 0.00 H new ATOM 48 N SER A 6 5.148 14.954 8.694 1.00 0.00 N ATOM 49 CA SER A 6 4.887 14.931 7.260 1.00 0.00 C ATOM 50 C SER A 6 5.337 16.232 6.604 1.00 0.00 C ATOM 51 O SER A 6 4.580 17.199 6.533 1.00 0.00 O ATOM 52 CB SER A 6 3.397 14.702 6.995 1.00 0.00 C ATOM 53 OG SER A 6 2.921 13.572 7.706 1.00 0.00 O ATOM 0 H SER A 6 4.818 15.794 9.169 1.00 0.00 H new ATOM 0 HA SER A 6 5.457 14.110 6.826 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.832 15.586 7.290 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.232 14.560 5.927 1.00 0.00 H new ATOM 0 HG SER A 6 1.967 13.448 7.522 1.00 0.00 H new ATOM 59 N GLY A 7 6.578 16.248 6.126 1.00 0.00 N ATOM 60 CA GLY A 7 7.109 17.436 5.482 1.00 0.00 C ATOM 61 C GLY A 7 6.664 17.561 4.039 1.00 0.00 C ATOM 62 O GLY A 7 5.528 17.228 3.700 1.00 0.00 O ATOM 0 H GLY A 7 7.224 15.460 6.173 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.789 18.319 6.035 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.198 17.411 5.522 1.00 0.00 H new ATOM 66 N THR A 8 7.560 18.046 3.184 1.00 0.00 N ATOM 67 CA THR A 8 7.252 18.217 1.770 1.00 0.00 C ATOM 68 C THR A 8 8.141 17.334 0.903 1.00 0.00 C ATOM 69 O THR A 8 9.249 16.972 1.298 1.00 0.00 O ATOM 70 CB THR A 8 7.423 19.684 1.332 1.00 0.00 C ATOM 71 OG1 THR A 8 8.811 20.035 1.326 1.00 0.00 O ATOM 72 CG2 THR A 8 6.663 20.618 2.262 1.00 0.00 C ATOM 0 H THR A 8 8.505 18.327 3.447 1.00 0.00 H new ATOM 0 HA THR A 8 6.211 17.923 1.636 1.00 0.00 H new ATOM 0 HB THR A 8 7.018 19.789 0.326 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.911 20.968 1.045 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.798 21.648 1.933 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.602 20.367 2.242 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.043 20.508 3.278 1.00 0.00 H new ATOM 80 N GLY A 9 7.649 16.989 -0.283 1.00 0.00 N ATOM 81 CA GLY A 9 8.412 16.150 -1.189 1.00 0.00 C ATOM 82 C GLY A 9 7.530 15.391 -2.160 1.00 0.00 C ATOM 83 O GLY A 9 6.553 15.934 -2.674 1.00 0.00 O ATOM 0 H GLY A 9 6.735 17.276 -0.633 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.113 16.769 -1.748 1.00 0.00 H new ATOM 0 HA3 GLY A 9 9.004 15.441 -0.610 1.00 0.00 H new ATOM 87 N GLU A 10 7.876 14.133 -2.411 1.00 0.00 N ATOM 88 CA GLU A 10 7.108 13.300 -3.330 1.00 0.00 C ATOM 89 C GLU A 10 6.709 11.984 -2.667 1.00 0.00 C ATOM 90 O GLU A 10 7.527 11.076 -2.521 1.00 0.00 O ATOM 91 CB GLU A 10 7.918 13.019 -4.597 1.00 0.00 C ATOM 92 CG GLU A 10 8.537 14.264 -5.212 1.00 0.00 C ATOM 93 CD GLU A 10 8.985 14.046 -6.644 1.00 0.00 C ATOM 94 OE1 GLU A 10 9.486 12.942 -6.947 1.00 0.00 O ATOM 95 OE2 GLU A 10 8.837 14.978 -7.461 1.00 0.00 O ATOM 0 H GLU A 10 8.682 13.668 -1.992 1.00 0.00 H new ATOM 0 HA GLU A 10 6.201 13.842 -3.599 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.710 12.308 -4.362 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.271 12.543 -5.334 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.813 15.078 -5.182 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.392 14.575 -4.611 1.00 0.00 H new ATOM 102 N LYS A 11 5.446 11.890 -2.266 1.00 0.00 N ATOM 103 CA LYS A 11 4.935 10.687 -1.619 1.00 0.00 C ATOM 104 C LYS A 11 3.795 10.076 -2.428 1.00 0.00 C ATOM 105 O LYS A 11 2.746 9.718 -1.894 1.00 0.00 O ATOM 106 CB LYS A 11 4.453 11.010 -0.203 1.00 0.00 C ATOM 107 CG LYS A 11 3.899 12.417 -0.055 1.00 0.00 C ATOM 108 CD LYS A 11 2.758 12.671 -1.026 1.00 0.00 C ATOM 109 CE LYS A 11 1.468 12.019 -0.553 1.00 0.00 C ATOM 110 NZ LYS A 11 0.731 12.881 0.411 1.00 0.00 N ATOM 0 H LYS A 11 4.756 12.633 -2.378 1.00 0.00 H new ATOM 0 HA LYS A 11 5.747 9.962 -1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.683 10.293 0.082 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.282 10.880 0.493 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.549 12.566 0.966 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.694 13.142 -0.228 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.605 13.745 -1.136 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.023 12.284 -2.010 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.831 11.809 -1.412 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.696 11.062 -0.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.142 12.401 0.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.329 13.061 1.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.491 13.784 -0.045 1.00 0.00 H new ATOM 124 N PRO A 12 4.005 9.952 -3.747 1.00 0.00 N ATOM 125 CA PRO A 12 3.007 9.382 -4.657 1.00 0.00 C ATOM 126 C PRO A 12 2.820 7.884 -4.447 1.00 0.00 C ATOM 127 O PRO A 12 1.869 7.290 -4.956 1.00 0.00 O ATOM 128 CB PRO A 12 3.593 9.659 -6.044 1.00 0.00 C ATOM 129 CG PRO A 12 5.062 9.761 -5.821 1.00 0.00 C ATOM 130 CD PRO A 12 5.232 10.359 -4.452 1.00 0.00 C ATOM 0 HA PRO A 12 2.019 9.816 -4.502 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.353 8.857 -6.742 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.192 10.580 -6.467 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.535 8.781 -5.880 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.530 10.387 -6.581 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.125 9.979 -3.956 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.329 11.444 -4.497 1.00 0.00 H new ATOM 138 N TYR A 13 3.731 7.278 -3.694 1.00 0.00 N ATOM 139 CA TYR A 13 3.667 5.848 -3.418 1.00 0.00 C ATOM 140 C TYR A 13 2.878 5.574 -2.141 1.00 0.00 C ATOM 141 O TYR A 13 3.169 4.629 -1.408 1.00 0.00 O ATOM 142 CB TYR A 13 5.077 5.268 -3.294 1.00 0.00 C ATOM 143 CG TYR A 13 5.931 5.485 -4.522 1.00 0.00 C ATOM 144 CD1 TYR A 13 6.530 6.715 -4.767 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.140 4.461 -5.438 1.00 0.00 C ATOM 146 CE1 TYR A 13 7.311 6.918 -5.889 1.00 0.00 C ATOM 147 CE2 TYR A 13 6.921 4.655 -6.561 1.00 0.00 C ATOM 148 CZ TYR A 13 7.504 5.885 -6.782 1.00 0.00 C ATOM 149 OH TYR A 13 8.282 6.083 -7.900 1.00 0.00 O ATOM 0 H TYR A 13 4.523 7.755 -3.264 1.00 0.00 H new ATOM 0 HA TYR A 13 3.155 5.366 -4.250 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.572 5.718 -2.434 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.005 4.199 -3.096 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.383 7.526 -4.069 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.684 3.497 -5.269 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.768 7.881 -6.066 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.074 3.848 -7.262 1.00 0.00 H new ATOM 0 HH TYR A 13 8.317 5.256 -8.425 1.00 0.00 H new ATOM 159 N LYS A 14 1.877 6.408 -1.882 1.00 0.00 N ATOM 160 CA LYS A 14 1.042 6.258 -0.696 1.00 0.00 C ATOM 161 C LYS A 14 0.050 5.112 -0.870 1.00 0.00 C ATOM 162 O LYS A 14 -0.368 4.804 -1.987 1.00 0.00 O ATOM 163 CB LYS A 14 0.290 7.559 -0.407 1.00 0.00 C ATOM 164 CG LYS A 14 -0.906 7.784 -1.315 1.00 0.00 C ATOM 165 CD LYS A 14 -2.173 7.184 -0.727 1.00 0.00 C ATOM 166 CE LYS A 14 -2.909 8.187 0.149 1.00 0.00 C ATOM 167 NZ LYS A 14 -4.376 7.931 0.171 1.00 0.00 N ATOM 0 H LYS A 14 1.624 7.196 -2.478 1.00 0.00 H new ATOM 0 HA LYS A 14 1.692 6.027 0.148 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.048 7.551 0.629 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.978 8.398 -0.512 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.048 8.853 -1.473 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.711 7.340 -2.291 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.828 6.853 -1.533 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.920 6.302 -0.139 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.517 8.139 1.165 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.722 9.196 -0.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.777 8.283 1.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.826 8.422 -0.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.551 6.909 0.092 1.00 0.00 H new ATOM 181 N CYS A 15 -0.325 4.486 0.240 1.00 0.00 N ATOM 182 CA CYS A 15 -1.269 3.376 0.210 1.00 0.00 C ATOM 183 C CYS A 15 -2.651 3.849 -0.231 1.00 0.00 C ATOM 184 O CYS A 15 -3.340 4.556 0.503 1.00 0.00 O ATOM 185 CB CYS A 15 -1.359 2.718 1.589 1.00 0.00 C ATOM 186 SG CYS A 15 -1.937 0.991 1.553 1.00 0.00 S ATOM 0 H CYS A 15 0.011 4.729 1.172 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.907 2.644 -0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.377 2.751 2.060 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.033 3.302 2.215 1.00 0.00 H new ATOM 191 N ASN A 16 -3.050 3.451 -1.435 1.00 0.00 N ATOM 192 CA ASN A 16 -4.350 3.835 -1.975 1.00 0.00 C ATOM 193 C ASN A 16 -5.481 3.194 -1.176 1.00 0.00 C ATOM 194 O ASN A 16 -6.642 3.580 -1.307 1.00 0.00 O ATOM 195 CB ASN A 16 -4.455 3.427 -3.446 1.00 0.00 C ATOM 196 CG ASN A 16 -3.969 4.515 -4.383 1.00 0.00 C ATOM 197 OD1 ASN A 16 -2.868 5.041 -4.225 1.00 0.00 O ATOM 198 ND2 ASN A 16 -4.793 4.859 -5.367 1.00 0.00 N ATOM 0 H ASN A 16 -2.493 2.863 -2.055 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.443 4.918 -1.898 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.872 2.521 -3.612 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.492 3.186 -3.680 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.521 5.586 -6.029 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.697 4.396 -5.460 1.00 0.00 H new ATOM 205 N GLU A 17 -5.132 2.214 -0.348 1.00 0.00 N ATOM 206 CA GLU A 17 -6.118 1.520 0.472 1.00 0.00 C ATOM 207 C GLU A 17 -6.479 2.346 1.704 1.00 0.00 C ATOM 208 O GLU A 17 -7.615 2.800 1.850 1.00 0.00 O ATOM 209 CB GLU A 17 -5.586 0.151 0.900 1.00 0.00 C ATOM 210 CG GLU A 17 -5.357 -0.803 -0.260 1.00 0.00 C ATOM 211 CD GLU A 17 -5.525 -2.256 0.138 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.564 -2.588 0.746 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.618 -3.062 -0.158 1.00 0.00 O ATOM 0 H GLU A 17 -4.175 1.883 -0.228 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.018 1.380 -0.127 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.648 0.287 1.438 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.291 -0.301 1.598 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.055 -0.567 -1.063 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.353 -0.653 -0.656 1.00 0.00 H new ATOM 220 N CYS A 18 -5.505 2.536 2.588 1.00 0.00 N ATOM 221 CA CYS A 18 -5.719 3.305 3.808 1.00 0.00 C ATOM 222 C CYS A 18 -5.333 4.767 3.603 1.00 0.00 C ATOM 223 O CYS A 18 -6.073 5.674 3.981 1.00 0.00 O ATOM 224 CB CYS A 18 -4.908 2.708 4.960 1.00 0.00 C ATOM 225 SG CYS A 18 -3.114 2.639 4.649 1.00 0.00 S ATOM 0 H CYS A 18 -4.560 2.168 2.482 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.779 3.259 4.057 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.088 3.296 5.860 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.270 1.700 5.161 1.00 0.00 H new ATOM 230 N GLY A 19 -4.167 4.988 3.002 1.00 0.00 N ATOM 231 CA GLY A 19 -3.703 6.341 2.758 1.00 0.00 C ATOM 232 C GLY A 19 -2.463 6.682 3.559 1.00 0.00 C ATOM 233 O GLY A 19 -2.375 7.755 4.156 1.00 0.00 O ATOM 0 H GLY A 19 -3.536 4.254 2.680 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.490 6.463 1.696 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.497 7.045 3.007 1.00 0.00 H new ATOM 237 N LYS A 20 -1.500 5.766 3.576 1.00 0.00 N ATOM 238 CA LYS A 20 -0.258 5.973 4.310 1.00 0.00 C ATOM 239 C LYS A 20 0.860 6.420 3.374 1.00 0.00 C ATOM 240 O LYS A 20 1.094 5.804 2.334 1.00 0.00 O ATOM 241 CB LYS A 20 0.151 4.689 5.034 1.00 0.00 C ATOM 242 CG LYS A 20 1.011 4.930 6.263 1.00 0.00 C ATOM 243 CD LYS A 20 2.339 5.572 5.896 1.00 0.00 C ATOM 244 CE LYS A 20 3.414 5.255 6.924 1.00 0.00 C ATOM 245 NZ LYS A 20 3.517 3.792 7.184 1.00 0.00 N ATOM 0 H LYS A 20 -1.557 4.872 3.089 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.427 6.759 5.046 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.747 4.147 5.330 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.695 4.048 4.340 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.476 5.572 6.962 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.192 3.984 6.773 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.657 5.218 4.915 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.214 6.652 5.820 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.375 5.630 6.572 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.191 5.775 7.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.456 3.574 7.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.785 3.508 7.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.382 3.271 6.294 1.00 0.00 H new ATOM 259 N ALA A 21 1.548 7.493 3.750 1.00 0.00 N ATOM 260 CA ALA A 21 2.643 8.019 2.945 1.00 0.00 C ATOM 261 C ALA A 21 3.987 7.487 3.432 1.00 0.00 C ATOM 262 O ALA A 21 4.360 7.682 4.589 1.00 0.00 O ATOM 263 CB ALA A 21 2.635 9.540 2.971 1.00 0.00 C ATOM 0 H ALA A 21 1.366 8.015 4.607 1.00 0.00 H new ATOM 0 HA ALA A 21 2.499 7.684 1.918 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.458 9.919 2.365 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.690 9.906 2.568 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.750 9.887 3.998 1.00 0.00 H new ATOM 269 N PHE A 22 4.710 6.814 2.543 1.00 0.00 N ATOM 270 CA PHE A 22 6.012 6.253 2.884 1.00 0.00 C ATOM 271 C PHE A 22 7.134 7.025 2.195 1.00 0.00 C ATOM 272 O PHE A 22 6.883 7.880 1.347 1.00 0.00 O ATOM 273 CB PHE A 22 6.074 4.777 2.485 1.00 0.00 C ATOM 274 CG PHE A 22 4.831 4.009 2.832 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.662 4.195 2.111 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.830 3.102 3.879 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.516 3.490 2.427 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.687 2.394 4.199 1.00 0.00 C ATOM 279 CZ PHE A 22 2.528 2.589 3.473 1.00 0.00 C ATOM 0 H PHE A 22 4.416 6.644 1.581 1.00 0.00 H new ATOM 0 HA PHE A 22 6.146 6.337 3.962 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.247 4.706 1.411 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.928 4.312 2.977 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.646 4.899 1.292 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.732 2.946 4.452 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.612 3.644 1.856 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.700 1.688 5.017 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.633 2.038 3.723 1.00 0.00 H new ATOM 289 N SER A 23 8.372 6.716 2.569 1.00 0.00 N ATOM 290 CA SER A 23 9.533 7.383 1.991 1.00 0.00 C ATOM 291 C SER A 23 9.873 6.796 0.625 1.00 0.00 C ATOM 292 O SER A 23 10.243 7.520 -0.298 1.00 0.00 O ATOM 293 CB SER A 23 10.737 7.258 2.927 1.00 0.00 C ATOM 294 OG SER A 23 10.399 7.647 4.247 1.00 0.00 O ATOM 0 H SER A 23 8.596 6.009 3.269 1.00 0.00 H new ATOM 0 HA SER A 23 9.289 8.438 1.863 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.095 6.229 2.928 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.554 7.879 2.559 1.00 0.00 H new ATOM 0 HG SER A 23 11.184 7.557 4.826 1.00 0.00 H new ATOM 300 N GLN A 24 9.745 5.478 0.506 1.00 0.00 N ATOM 301 CA GLN A 24 10.040 4.793 -0.747 1.00 0.00 C ATOM 302 C GLN A 24 8.975 3.747 -1.059 1.00 0.00 C ATOM 303 O GLN A 24 8.016 3.577 -0.305 1.00 0.00 O ATOM 304 CB GLN A 24 11.417 4.130 -0.679 1.00 0.00 C ATOM 305 CG GLN A 24 11.559 3.139 0.465 1.00 0.00 C ATOM 306 CD GLN A 24 13.000 2.735 0.711 1.00 0.00 C ATOM 307 OE1 GLN A 24 13.690 2.271 -0.196 1.00 0.00 O ATOM 308 NE2 GLN A 24 13.461 2.910 1.944 1.00 0.00 N ATOM 0 H GLN A 24 9.439 4.864 1.261 1.00 0.00 H new ATOM 0 HA GLN A 24 10.041 5.535 -1.546 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.610 3.616 -1.620 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.179 4.903 -0.576 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.148 3.578 1.374 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.968 2.249 0.246 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.853 3.298 2.665 1.00 0.00 H new ATOM 0 HE22 GLN A 24 14.423 2.656 2.170 1.00 0.00 H new ATOM 317 N THR A 25 9.148 3.048 -2.177 1.00 0.00 N ATOM 318 CA THR A 25 8.201 2.020 -2.590 1.00 0.00 C ATOM 319 C THR A 25 8.318 0.780 -1.711 1.00 0.00 C ATOM 320 O THR A 25 7.314 0.237 -1.249 1.00 0.00 O ATOM 321 CB THR A 25 8.417 1.615 -4.060 1.00 0.00 C ATOM 322 OG1 THR A 25 8.484 2.784 -4.885 1.00 0.00 O ATOM 323 CG2 THR A 25 7.293 0.711 -4.543 1.00 0.00 C ATOM 0 H THR A 25 9.936 3.176 -2.812 1.00 0.00 H new ATOM 0 HA THR A 25 7.204 2.447 -2.481 1.00 0.00 H new ATOM 0 HB THR A 25 9.357 1.068 -4.129 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.593 2.985 -5.240 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.467 0.438 -5.584 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.263 -0.191 -3.931 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.342 1.237 -4.460 1.00 0.00 H new ATOM 331 N SER A 26 9.550 0.336 -1.482 1.00 0.00 N ATOM 332 CA SER A 26 9.797 -0.843 -0.661 1.00 0.00 C ATOM 333 C SER A 26 9.032 -0.758 0.656 1.00 0.00 C ATOM 334 O SER A 26 8.503 -1.756 1.147 1.00 0.00 O ATOM 335 CB SER A 26 11.295 -0.993 -0.385 1.00 0.00 C ATOM 336 OG SER A 26 11.746 -0.008 0.529 1.00 0.00 O ATOM 0 H SER A 26 10.392 0.775 -1.854 1.00 0.00 H new ATOM 0 HA SER A 26 9.446 -1.717 -1.209 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.496 -1.986 0.017 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.850 -0.909 -1.319 1.00 0.00 H new ATOM 0 HG SER A 26 12.705 -0.126 0.690 1.00 0.00 H new ATOM 342 N LYS A 27 8.977 0.442 1.225 1.00 0.00 N ATOM 343 CA LYS A 27 8.277 0.661 2.485 1.00 0.00 C ATOM 344 C LYS A 27 6.775 0.455 2.315 1.00 0.00 C ATOM 345 O LYS A 27 6.132 -0.205 3.132 1.00 0.00 O ATOM 346 CB LYS A 27 8.553 2.072 3.007 1.00 0.00 C ATOM 347 CG LYS A 27 9.991 2.288 3.445 1.00 0.00 C ATOM 348 CD LYS A 27 10.301 1.538 4.729 1.00 0.00 C ATOM 349 CE LYS A 27 9.724 2.249 5.944 1.00 0.00 C ATOM 350 NZ LYS A 27 10.642 3.303 6.458 1.00 0.00 N ATOM 0 H LYS A 27 9.409 1.278 0.833 1.00 0.00 H new ATOM 0 HA LYS A 27 8.646 -0.066 3.208 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.307 2.793 2.228 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.891 2.275 3.849 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.666 1.956 2.656 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.172 3.353 3.592 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.894 0.529 4.669 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.381 1.440 4.842 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.766 2.698 5.681 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.529 1.521 6.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.213 3.764 7.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.547 2.871 6.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.808 4.011 5.715 1.00 0.00 H new ATOM 364 N LEU A 28 6.222 1.022 1.248 1.00 0.00 N ATOM 365 CA LEU A 28 4.795 0.899 0.970 1.00 0.00 C ATOM 366 C LEU A 28 4.371 -0.566 0.936 1.00 0.00 C ATOM 367 O LEU A 28 3.454 -0.974 1.648 1.00 0.00 O ATOM 368 CB LEU A 28 4.455 1.571 -0.362 1.00 0.00 C ATOM 369 CG LEU A 28 3.175 1.093 -1.048 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.952 1.703 -0.381 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.204 1.437 -2.530 1.00 0.00 C ATOM 0 H LEU A 28 6.740 1.571 0.562 1.00 0.00 H new ATOM 0 HA LEU A 28 4.250 1.398 1.771 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.374 2.645 -0.194 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.289 1.418 -1.047 1.00 0.00 H new ATOM 0 HG LEU A 28 3.115 0.009 -0.948 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.051 1.351 -0.883 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.923 1.406 0.667 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.005 2.790 -0.449 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.285 1.089 -3.002 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.288 2.517 -2.651 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.059 0.951 -3.000 1.00 0.00 H new ATOM 383 N ALA A 29 5.046 -1.353 0.105 1.00 0.00 N ATOM 384 CA ALA A 29 4.743 -2.773 -0.019 1.00 0.00 C ATOM 385 C ALA A 29 4.761 -3.459 1.343 1.00 0.00 C ATOM 386 O ALA A 29 3.765 -4.045 1.767 1.00 0.00 O ATOM 387 CB ALA A 29 5.729 -3.444 -0.963 1.00 0.00 C ATOM 0 H ALA A 29 5.807 -1.031 -0.493 1.00 0.00 H new ATOM 0 HA ALA A 29 3.739 -2.870 -0.433 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.490 -4.504 -1.045 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.664 -2.980 -1.947 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.741 -3.329 -0.574 1.00 0.00 H new ATOM 393 N ARG A 30 5.900 -3.383 2.023 1.00 0.00 N ATOM 394 CA ARG A 30 6.049 -3.998 3.336 1.00 0.00 C ATOM 395 C ARG A 30 4.829 -3.717 4.209 1.00 0.00 C ATOM 396 O ARG A 30 4.555 -4.445 5.165 1.00 0.00 O ATOM 397 CB ARG A 30 7.313 -3.481 4.026 1.00 0.00 C ATOM 398 CG ARG A 30 7.839 -4.410 5.108 1.00 0.00 C ATOM 399 CD ARG A 30 8.695 -5.521 4.520 1.00 0.00 C ATOM 400 NE ARG A 30 9.978 -5.023 4.030 1.00 0.00 N ATOM 401 CZ ARG A 30 10.742 -5.685 3.169 1.00 0.00 C ATOM 402 NH1 ARG A 30 10.356 -6.866 2.706 1.00 0.00 N ATOM 403 NH2 ARG A 30 11.896 -5.166 2.769 1.00 0.00 N ATOM 0 H ARG A 30 6.734 -2.901 1.686 1.00 0.00 H new ATOM 0 HA ARG A 30 6.135 -5.076 3.197 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.091 -3.332 3.277 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.104 -2.506 4.466 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.426 -3.838 5.826 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.002 -4.845 5.655 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.868 -6.285 5.278 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.156 -6.000 3.703 1.00 0.00 H new ATOM 0 HE ARG A 30 10.305 -4.118 4.368 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.470 -7.269 3.011 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.945 -7.372 2.045 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.197 -4.258 3.123 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.482 -5.675 2.108 1.00 0.00 H new ATOM 417 N HIS A 31 4.100 -2.657 3.875 1.00 0.00 N ATOM 418 CA HIS A 31 2.910 -2.280 4.628 1.00 0.00 C ATOM 419 C HIS A 31 1.655 -2.874 3.996 1.00 0.00 C ATOM 420 O HIS A 31 0.807 -3.436 4.688 1.00 0.00 O ATOM 421 CB HIS A 31 2.786 -0.757 4.699 1.00 0.00 C ATOM 422 CG HIS A 31 1.387 -0.280 4.937 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.945 0.179 6.160 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.328 -0.190 4.098 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.325 0.528 6.063 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.723 0.315 4.822 1.00 0.00 N ATOM 0 H HIS A 31 4.313 -2.044 3.088 1.00 0.00 H new ATOM 0 HA HIS A 31 3.010 -2.677 5.638 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.428 -0.385 5.497 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.154 -0.327 3.767 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.510 0.239 7.007 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.313 -0.464 3.054 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.935 0.921 6.863 1.00 0.00 H new ATOM 434 N GLN A 32 1.545 -2.746 2.677 1.00 0.00 N ATOM 435 CA GLN A 32 0.394 -3.270 1.952 1.00 0.00 C ATOM 436 C GLN A 32 0.142 -4.730 2.313 1.00 0.00 C ATOM 437 O GLN A 32 -0.940 -5.263 2.065 1.00 0.00 O ATOM 438 CB GLN A 32 0.609 -3.134 0.444 1.00 0.00 C ATOM 439 CG GLN A 32 0.605 -1.694 -0.044 1.00 0.00 C ATOM 440 CD GLN A 32 0.785 -1.587 -1.545 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.118 -0.791 -2.207 1.00 0.00 O ATOM 442 NE2 GLN A 32 1.691 -2.389 -2.092 1.00 0.00 N ATOM 0 H GLN A 32 2.239 -2.284 2.089 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.481 -2.688 2.240 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.559 -3.596 0.178 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.172 -3.688 -0.077 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.335 -1.221 0.240 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.403 -1.143 0.454 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.222 -3.034 -1.506 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.856 -2.360 -3.098 1.00 0.00 H new ATOM 451 N ARG A 33 1.147 -5.372 2.899 1.00 0.00 N ATOM 452 CA ARG A 33 1.035 -6.771 3.292 1.00 0.00 C ATOM 453 C ARG A 33 -0.074 -6.959 4.323 1.00 0.00 C ATOM 454 O ARG A 33 -0.666 -8.034 4.423 1.00 0.00 O ATOM 455 CB ARG A 33 2.364 -7.272 3.859 1.00 0.00 C ATOM 456 CG ARG A 33 3.581 -6.743 3.117 1.00 0.00 C ATOM 457 CD ARG A 33 3.447 -6.941 1.615 1.00 0.00 C ATOM 458 NE ARG A 33 3.842 -8.286 1.203 1.00 0.00 N ATOM 459 CZ ARG A 33 5.106 -8.672 1.070 1.00 0.00 C ATOM 460 NH1 ARG A 33 6.093 -7.820 1.315 1.00 0.00 N ATOM 461 NH2 ARG A 33 5.386 -9.912 0.690 1.00 0.00 N ATOM 0 H ARG A 33 2.049 -4.945 3.112 1.00 0.00 H new ATOM 0 HA ARG A 33 0.785 -7.353 2.405 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.434 -6.983 4.908 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.375 -8.361 3.828 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.709 -5.683 3.335 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.476 -7.253 3.474 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.415 -6.759 1.316 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.064 -6.207 1.096 1.00 0.00 H new ATOM 0 HE ARG A 33 3.107 -8.966 1.007 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.882 -6.866 1.606 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.063 -8.119 1.212 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.630 -10.570 0.500 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.357 -10.207 0.588 1.00 0.00 H new ATOM 475 N ILE A 34 -0.347 -5.908 5.088 1.00 0.00 N ATOM 476 CA ILE A 34 -1.385 -5.957 6.111 1.00 0.00 C ATOM 477 C ILE A 34 -2.771 -5.792 5.497 1.00 0.00 C ATOM 478 O ILE A 34 -3.785 -5.920 6.183 1.00 0.00 O ATOM 479 CB ILE A 34 -1.175 -4.866 7.178 1.00 0.00 C ATOM 480 CG1 ILE A 34 -1.959 -3.605 6.810 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.306 -4.551 7.330 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.681 -3.109 5.408 1.00 0.00 C ATOM 0 H ILE A 34 0.136 -5.012 5.019 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.315 -6.936 6.585 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.547 -5.236 8.133 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.025 -3.808 6.910 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.716 -2.815 7.521 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.438 -3.778 8.087 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.840 -5.451 7.633 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.702 -4.197 6.378 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.271 -2.213 5.216 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.621 -2.875 5.308 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.951 -3.882 4.688 1.00 0.00 H new ATOM 494 N HIS A 35 -2.807 -5.509 4.199 1.00 0.00 N ATOM 495 CA HIS A 35 -4.069 -5.329 3.490 1.00 0.00 C ATOM 496 C HIS A 35 -4.490 -6.619 2.793 1.00 0.00 C ATOM 497 O HIS A 35 -5.677 -6.859 2.569 1.00 0.00 O ATOM 498 CB HIS A 35 -3.948 -4.199 2.468 1.00 0.00 C ATOM 499 CG HIS A 35 -4.130 -2.835 3.058 1.00 0.00 C ATOM 500 ND1 HIS A 35 -5.219 -2.487 3.829 1.00 0.00 N ATOM 501 CD2 HIS A 35 -3.352 -1.729 2.988 1.00 0.00 C ATOM 502 CE1 HIS A 35 -5.105 -1.227 4.206 1.00 0.00 C ATOM 503 NE2 HIS A 35 -3.980 -0.743 3.710 1.00 0.00 N ATOM 0 H HIS A 35 -1.977 -5.399 3.617 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.833 -5.066 4.221 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.968 -4.253 1.994 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.690 -4.349 1.684 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.992 -3.107 4.070 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.413 -1.639 2.463 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.811 -0.684 4.816 1.00 0.00 H new ATOM 511 N THR A 36 -3.508 -7.449 2.451 1.00 0.00 N ATOM 512 CA THR A 36 -3.776 -8.713 1.778 1.00 0.00 C ATOM 513 C THR A 36 -4.464 -9.699 2.714 1.00 0.00 C ATOM 514 O THR A 36 -4.930 -10.755 2.286 1.00 0.00 O ATOM 515 CB THR A 36 -2.479 -9.350 1.243 1.00 0.00 C ATOM 516 OG1 THR A 36 -2.778 -10.582 0.576 1.00 0.00 O ATOM 517 CG2 THR A 36 -1.495 -9.605 2.374 1.00 0.00 C ATOM 0 H THR A 36 -2.520 -7.267 2.630 1.00 0.00 H new ATOM 0 HA THR A 36 -4.436 -8.491 0.940 1.00 0.00 H new ATOM 0 HB THR A 36 -2.023 -8.656 0.537 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.656 -10.907 0.867 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.587 -10.055 1.972 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.248 -8.662 2.861 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.944 -10.282 3.101 1.00 0.00 H new ATOM 525 N GLY A 37 -4.526 -9.349 3.995 1.00 0.00 N ATOM 526 CA GLY A 37 -5.160 -10.214 4.972 1.00 0.00 C ATOM 527 C GLY A 37 -4.351 -11.466 5.250 1.00 0.00 C ATOM 528 O GLY A 37 -4.896 -12.482 5.679 1.00 0.00 O ATOM 0 H GLY A 37 -4.148 -8.481 4.374 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.303 -9.663 5.902 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.150 -10.497 4.614 1.00 0.00 H new ATOM 532 N GLU A 38 -3.046 -11.392 5.003 1.00 0.00 N ATOM 533 CA GLU A 38 -2.162 -12.530 5.227 1.00 0.00 C ATOM 534 C GLU A 38 -1.669 -12.559 6.671 1.00 0.00 C ATOM 535 O GLU A 38 -1.800 -13.568 7.364 1.00 0.00 O ATOM 536 CB GLU A 38 -0.969 -12.473 4.270 1.00 0.00 C ATOM 537 CG GLU A 38 0.142 -13.447 4.624 1.00 0.00 C ATOM 538 CD GLU A 38 1.066 -13.728 3.455 1.00 0.00 C ATOM 539 OE1 GLU A 38 1.972 -12.905 3.205 1.00 0.00 O ATOM 540 OE2 GLU A 38 0.884 -14.769 2.791 1.00 0.00 O ATOM 0 H GLU A 38 -2.579 -10.557 4.648 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.728 -13.441 5.036 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.315 -12.682 3.258 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.565 -11.460 4.266 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.723 -13.043 5.453 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.297 -14.383 4.969 1.00 0.00 H new ATOM 547 N LYS A 39 -1.100 -11.444 7.118 1.00 0.00 N ATOM 548 CA LYS A 39 -0.587 -11.340 8.479 1.00 0.00 C ATOM 549 C LYS A 39 -1.704 -11.539 9.498 1.00 0.00 C ATOM 550 O LYS A 39 -2.876 -11.275 9.230 1.00 0.00 O ATOM 551 CB LYS A 39 0.076 -9.977 8.693 1.00 0.00 C ATOM 552 CG LYS A 39 1.550 -9.953 8.327 1.00 0.00 C ATOM 553 CD LYS A 39 2.220 -8.671 8.793 1.00 0.00 C ATOM 554 CE LYS A 39 3.736 -8.792 8.763 1.00 0.00 C ATOM 555 NZ LYS A 39 4.387 -7.824 9.688 1.00 0.00 N ATOM 0 H LYS A 39 -0.983 -10.600 6.557 1.00 0.00 H new ATOM 0 HA LYS A 39 0.155 -12.125 8.622 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -0.449 -9.230 8.099 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -0.035 -9.689 9.738 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.051 -10.810 8.776 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.659 -10.050 7.247 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.907 -7.843 8.156 1.00 0.00 H new ATOM 0 HD3 LYS A 39 1.893 -8.435 9.806 1.00 0.00 H new ATOM 0 HE2 LYS A 39 4.025 -9.807 9.037 1.00 0.00 H new ATOM 0 HE3 LYS A 39 4.094 -8.621 7.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 5.420 -7.938 9.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.132 -6.854 9.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 4.065 -8.003 10.661 1.00 0.00 H new ATOM 569 N PRO A 40 -1.334 -12.014 10.697 1.00 0.00 N ATOM 570 CA PRO A 40 -2.290 -12.257 11.781 1.00 0.00 C ATOM 571 C PRO A 40 -2.853 -10.963 12.359 1.00 0.00 C ATOM 572 O PRO A 40 -2.169 -10.251 13.093 1.00 0.00 O ATOM 573 CB PRO A 40 -1.455 -12.993 12.832 1.00 0.00 C ATOM 574 CG PRO A 40 -0.053 -12.562 12.572 1.00 0.00 C ATOM 575 CD PRO A 40 0.046 -12.351 11.086 1.00 0.00 C ATOM 0 HA PRO A 40 -3.160 -12.817 11.439 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.769 -12.730 13.842 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.561 -14.074 12.736 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.180 -11.645 13.113 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.656 -13.319 12.907 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.741 -11.548 10.839 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.400 -13.247 10.576 1.00 0.00 H new ATOM 583 N SER A 41 -4.104 -10.665 12.023 1.00 0.00 N ATOM 584 CA SER A 41 -4.758 -9.455 12.506 1.00 0.00 C ATOM 585 C SER A 41 -4.799 -9.431 14.031 1.00 0.00 C ATOM 586 O SER A 41 -4.651 -10.463 14.683 1.00 0.00 O ATOM 587 CB SER A 41 -6.178 -9.358 11.944 1.00 0.00 C ATOM 588 OG SER A 41 -6.673 -8.033 12.035 1.00 0.00 O ATOM 0 H SER A 41 -4.685 -11.245 11.418 1.00 0.00 H new ATOM 0 HA SER A 41 -4.180 -8.597 12.162 1.00 0.00 H new ATOM 0 HB2 SER A 41 -6.183 -9.681 10.903 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.836 -10.034 12.491 1.00 0.00 H new ATOM 0 HG SER A 41 -7.581 -7.997 11.668 1.00 0.00 H new ATOM 594 N GLY A 42 -5.001 -8.243 14.592 1.00 0.00 N ATOM 595 CA GLY A 42 -5.058 -8.105 16.036 1.00 0.00 C ATOM 596 C GLY A 42 -6.186 -7.198 16.488 1.00 0.00 C ATOM 597 O GLY A 42 -7.348 -7.600 16.548 1.00 0.00 O ATOM 0 H GLY A 42 -5.126 -7.374 14.073 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.184 -9.089 16.487 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -4.110 -7.708 16.398 1.00 0.00 H new ATOM 601 N PRO A 43 -5.845 -5.943 16.817 1.00 0.00 N ATOM 602 CA PRO A 43 -6.824 -4.951 17.272 1.00 0.00 C ATOM 603 C PRO A 43 -7.763 -4.508 16.156 1.00 0.00 C ATOM 604 O PRO A 43 -7.586 -4.883 14.997 1.00 0.00 O ATOM 605 CB PRO A 43 -5.953 -3.780 17.734 1.00 0.00 C ATOM 606 CG PRO A 43 -4.689 -3.918 16.958 1.00 0.00 C ATOM 607 CD PRO A 43 -4.479 -5.395 16.768 1.00 0.00 C ATOM 0 HA PRO A 43 -7.476 -5.349 18.050 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.437 -2.824 17.535 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -5.766 -3.825 18.807 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.763 -3.408 15.998 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.852 -3.470 17.493 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -3.993 -5.613 15.817 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.849 -5.815 17.552 1.00 0.00 H new ATOM 615 N SER A 44 -8.764 -3.709 16.513 1.00 0.00 N ATOM 616 CA SER A 44 -9.733 -3.217 15.541 1.00 0.00 C ATOM 617 C SER A 44 -9.200 -1.985 14.816 1.00 0.00 C ATOM 618 O SER A 44 -8.994 -0.935 15.424 1.00 0.00 O ATOM 619 CB SER A 44 -11.056 -2.883 16.233 1.00 0.00 C ATOM 620 OG SER A 44 -12.037 -2.482 15.292 1.00 0.00 O ATOM 0 H SER A 44 -8.925 -3.389 17.468 1.00 0.00 H new ATOM 0 HA SER A 44 -9.903 -4.003 14.806 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.411 -3.753 16.785 1.00 0.00 H new ATOM 0 HB3 SER A 44 -10.899 -2.087 16.961 1.00 0.00 H new ATOM 0 HG SER A 44 -12.873 -2.276 15.759 1.00 0.00 H new ATOM 626 N SER A 45 -8.978 -2.123 13.513 1.00 0.00 N ATOM 627 CA SER A 45 -8.465 -1.023 12.705 1.00 0.00 C ATOM 628 C SER A 45 -9.029 -1.080 11.289 1.00 0.00 C ATOM 629 O SER A 45 -8.961 -2.112 10.622 1.00 0.00 O ATOM 630 CB SER A 45 -6.936 -1.066 12.658 1.00 0.00 C ATOM 631 OG SER A 45 -6.425 -0.086 11.773 1.00 0.00 O ATOM 0 H SER A 45 -9.145 -2.985 12.994 1.00 0.00 H new ATOM 0 HA SER A 45 -8.782 -0.088 13.167 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.534 -0.903 13.658 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.607 -2.055 12.340 1.00 0.00 H new ATOM 0 HG SER A 45 -5.446 -0.133 11.762 1.00 0.00 H new ATOM 637 N GLY A 46 -9.588 0.038 10.835 1.00 0.00 N ATOM 638 CA GLY A 46 -10.157 0.096 9.502 1.00 0.00 C ATOM 639 C GLY A 46 -9.113 0.366 8.437 1.00 0.00 C ATOM 640 O GLY A 46 -8.316 1.289 8.600 1.00 0.00 O ATOM 0 H GLY A 46 -9.657 0.905 11.368 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -10.659 -0.846 9.283 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -10.916 0.877 9.468 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 -2.523 0.605 3.780 1.00 0.00 ZN